2-(3,4-difluorophenyl)ethanesulfinic acid

C8H8F2O2S — CID 69424643

IUPAC2-(3,4-difluorophenyl)ethanesulfinic acid
SMILESO=S(O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C8H8F2O2S/c9-7-2-1-6(5-8(7)10)3-4-13(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyKQYDPJPAUQRPNQ-UHFFFAOYSA-N
MW206.21 g/mol
LogP1.73
Rot. Bonds3

About 2-(3,4-difluorophenyl)ethanesulfinic acid

2-(3,4-difluorophenyl)ethanesulfinic acid (PubChem CID 69424643) has the molecular formula C8H8F2O2S and a molecular weight of 206.21 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)ethanesulfinic acid.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)ethanesulfinic acid
PubChem CID69424643
Molecular FormulaC8H8F2O2S
Molecular Weight206.21 g/mol
Exact Mass206.02
IUPAC Name2-(3,4-difluorophenyl)ethanesulfinic acid
SMILESO=S(O)CCc1ccc(F)c(F)c1
InChIInChI=1S/C8H8F2O2S/c9-7-2-1-6(5-8(7)10)3-4-13(11)12/h1-2,5H,3-4H2,(H,11,12)
InChIKeyKQYDPJPAUQRPNQ-UHFFFAOYSA-N
XLogP1.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.21
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 2-(3,4-difluorophenyl)ethanesulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)ethanesulfinic acid?
The IUPAC name of 2-(3,4-difluorophenyl)ethanesulfinic acid (CID 69424643) is 2-(3,4-difluorophenyl)ethanesulfinic acid.
What is the SMILES notation for 2-(3,4-difluorophenyl)ethanesulfinic acid?
The canonical SMILES for 2-(3,4-difluorophenyl)ethanesulfinic acid is O=S(O)CCc1ccc(F)c(F)c1.
What is the InChIKey of 2-(3,4-difluorophenyl)ethanesulfinic acid?
The InChIKey is KQYDPJPAUQRPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2O2S/c9-7-2-1-6(5-8(7)10)3-4-13(11)12/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 2-(3,4-difluorophenyl)ethanesulfinic acid?
2-(3,4-difluorophenyl)ethanesulfinic acid has a molecular weight of 206.21 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)ethanesulfinic acid is sourced from PubChem (CID 69424643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).